2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid

C17H21N3O2 — CID 143251064

IUPAC2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid
SMILESCC(CCCCc1ccc(Nc2ncccn2)cc1)C(=O)O
InChIInChI=1S/C17H21N3O2/c1-13(16(21)22)5-2-3-6-14-7-9-15(10-8-14)20-17-18-11-4-12-19-17/h4,7-13H,2-3,5-6H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyKTHYKPPPQGRBSN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.65
Rot. Bonds8

About 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid

2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid (PubChem CID 143251064) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid
PubChem CID143251064
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid
SMILESCC(CCCCc1ccc(Nc2ncccn2)cc1)C(=O)O
InChIInChI=1S/C17H21N3O2/c1-13(16(21)22)5-2-3-6-14-7-9-15(10-8-14)20-17-18-11-4-12-19-17/h4,7-13H,2-3,5-6H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyKTHYKPPPQGRBSN-UHFFFAOYSA-N
XLogP3.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid
CID 82514047
2-methyl-5-(4-phenylphenyl)pentanoic acid
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7-(4-anilinophenyl)heptan-2-ol
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15-(4-anilinophenyl)pentadecan-2-ol
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10-(4-anilinophenyl)decan-2-ol
CID 101298266
ethane;5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 156638477
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CID 101298306
10-(4-anilinophenyl)decan-5-ol
CID 101298269
17-(4-anilinophenyl)heptadecan-5-ol
CID 101298360
1-(4-anilinophenyl)pentadecan-8-ol
CID 101298332
1-(4-anilinophenyl)octadecan-8-ol
CID 101298383
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid?
The IUPAC name of 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid (CID 143251064) is 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid?
The canonical SMILES for 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid is CC(CCCCc1ccc(Nc2ncccn2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid?
The InChIKey is KTHYKPPPQGRBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(16(21)22)5-2-3-6-14-7-9-15(10-8-14)20-17-18-11-4-12-19-17/h4,7-13H,2-3,5-6H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid?
2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(pyrimidin-2-ylamino)phenyl]hexanoic acid is sourced from PubChem (CID 143251064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).